2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide

C17H16FN3O3S — CID 27667877

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16FN3O3S/c1-21(11-16(22)19-10-12-6-8-13(18)9-7-12)17-14-4-2-3-5-15(14)25(23,24)20-17/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyVMKMPODCJBBCPI-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.52
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 27667877) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID27667877
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16FN3O3S/c1-21(11-16(22)19-10-12-6-8-13(18)9-7-12)17-14-4-2-3-5-15(14)25(23,24)20-17/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyVMKMPODCJBBCPI-UHFFFAOYSA-N
XLogP1.52
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide (CID 27667877) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide is CN(CC(=O)NCc1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VMKMPODCJBBCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-21(11-16(22)19-10-12-6-8-13(18)9-7-12)17-14-4-2-3-5-15(14)25(23,24)20-17/h2-9H,10-11H2,1H3,(H,19,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 361.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 27667877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).